[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate

C12H18O3 — CID 90382192

IUPAC[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
SMILESC=C(C)C1C=C[C@](O)(COC(C)=O)CC1
InChIInChI=1S/C12H18O3/c1-9(2)11-4-6-12(14,7-5-11)8-15-10(3)13/h4,6,11,14H,1,5,7-8H2,2-3H3/t11?,12-/m1/s1
InChIKeyVFVJYMAACGYTMS-PIJUOVFKSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds3

About [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate

[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate (PubChem CID 90382192) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
PubChem CID90382192
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
SMILESC=C(C)C1C=C[C@](O)(COC(C)=O)CC1
InChIInChI=1S/C12H18O3/c1-9(2)11-4-6-12(14,7-5-11)8-15-10(3)13/h4,6,11,14H,1,5,7-8H2,2-3H3/t11?,12-/m1/s1
InChIKeyVFVJYMAACGYTMS-PIJUOVFKSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate (CID 90382192) is [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate is C=C(C)C1C=C[C@](O)(COC(C)=O)CC1.
What is the InChIKey of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
The InChIKey is VFVJYMAACGYTMS-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)11-4-6-12(14,7-5-11)8-15-10(3)13/h4,6,11,14H,1,5,7-8H2,2-3H3/t11?,12-/m1/s1.
What are the key properties of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate has a molecular weight of 210.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate is sourced from PubChem (CID 90382192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).